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Crystal data for TANC: C14H8N4, Mr = 232.24, Monoclinic, space group P21/n (No. 14) with a = 4.710(3)¡, b = 14.910(10)¡, c = 7.653(5)¡, ¢ = 94.701(14)°, V = 535.6(6)¡3, Z = 2, Dcalcd = 1.440 g cm3, 99 parameter, R1 = 0.0626, wR2 = 0.1434, and GOF = 1.223 for all 1142 data (I > 4.00·(I)); 4360 reflections collected; the minimum and maximum residual electron densities are 0.92 and 0.76 e¡3. Crystal data for BTANC: C19H11Cl3N4, Mr = 401.68, Monoclinic, space group P21/c (No. 14) with a = 16.2751(3)¡, b = 5.77490(10)¡, c = 18.6968(3)¡, ¢ = 101.7166(8)°, V = 1720.64(5)¡3, Z = 4, Dcalcd = 1.550 g cm3, 236 parameter, R1 = 0.0501, wR2 = 0.0565, and GOF = 1.017 for all 3097 data (I > 2.00·(I)); 14964 reflections collected; the minimum and maximum residual electron densities are 1.13 and 1.49 e¡3
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Crystal data for TANC: C14H8N4, Mr = 232.24, Monoclinic, space group P21/n (No. 14) with a = 4.710(3)¡, b = 14.910(10)¡, c = 7.653(5)¡, ¢ = 94.701(14)°, V = 535.6(6)¡3, Z = 2, Dcalcd = 1.440 g cm3, 99 parameter, R1 = 0.0626, wR2 = 0.1434, and GOF = 1.223 for all 1142 data (I > 4.00·(I)); 4360 reflections collected; the minimum and maximum residual electron densities are 0.92 and 0.76 e¡3. Crystal data for BTANC: C19H11Cl3N4, Mr = 401.68, Monoclinic, space group P21/c (No. 14) with a = 16.2751(3)¡, b = 5.77490(10)¡, c = 18.6968(3)¡, ¢ = 101.7166(8)°, V = 1720.64(5)¡3, Z = 4, Dcalcd = 1.550 g cm3, 236 parameter, R1 = 0.0501, wR2 = 0.0565, and GOF = 1.017 for all 3097 data (I > 2.00·(I)); 14964 reflections collected; the minimum and maximum residual electron densities are 1.13 and 1.49 e¡3.
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Supporting Information is available electronically on the CSJ-Journal Web site
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Supporting Information is available electronically on the CSJ-Journal Web site, http://www.csj.jp/journals/chem-lett/ index.html.
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